(1R,2R,5S,6S,7R)-3-[2-(azepan-1-yl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C36H44N4O5 — CID 99753222

About (1R,2R,5S,6S,7R)-3-[2-(azepan-1-yl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1R,2R,5S,6S,7R)-3-[2-(azepan-1-yl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99753222) has the molecular formula C36H44N4O5 and a molecular weight of 612.77 g/mol. Its IUPAC name is (1R,2R,5S,6S,7R)-3-[2-(azepan-1-yl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1R,2R,5S,6S,7R)-3-[2-(azepan-1-yl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 99753222
• Molecular Formula: C36H44N4O5
• Molecular Weight: 612.77 g/mol
• Exact Mass: 612.33
• IUPAC Name: (1R,2R,5S,6S,7R)-3-[2-(azepan-1-yl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: O=C(Nc1ccc(Oc2ccccc2)cc1)[C@@H]1[C@H]2C=C[C@]3(O2)[C@H](C(=O)NC2CCCCC2)N(CCN2CCCCCC2)C(=O)[C@@H]13
• InChI: InChI=1S/C36H44N4O5/c41-33(37-26-15-17-28(18-16-26)44-27-13-7-4-8-14-27)30-29-19-20-36(45-29)31(30)35(43)40(24-23-39-21-9-1-2-10-22-39)32(36)34(42)38-25-11-5-3-6-12-25/h4,7-8,13-20,25,29-32H,1-3,5-6,9-12,21-24H2,(H,37,41)(H,38,42)/t29-,30-,31-,32+,36-/m1/s1
• InChIKey: ZMIWEUNEKDAFCW-UWKUDSDFSA-N
• XLogP: 4.89
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.77
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6S,7R)-3-[2-(azepan-1-yl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1R,2R,5S,6S,7R)-3-[2-(azepan-1-yl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99753222) is (1R,2R,5S,6S,7R)-3-[2-(azepan-1-yl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (1R,2R,5S,6S,7R)-3-[2-(azepan-1-yl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1R,2R,5S,6S,7R)-3-[2-(azepan-1-yl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is O=C(Nc1ccc(Oc2ccccc2)cc1)[C@@H]1[C@H]2C=C[C@]3(O2)[C@H](C(=O)NC2CCCCC2)N(CCN2CCCCCC2)C(=O)[C@@H]13.

What is the InChIKey of (1R,2R,5S,6S,7R)-3-[2-(azepan-1-yl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is ZMIWEUNEKDAFCW-UWKUDSDFSA-N. The full InChI is InChI=1S/C36H44N4O5/c41-33(37-26-15-17-28(18-16-26)44-27-13-7-4-8-14-27)30-29-19-20-36(45-29)31(30)35(43)40(24-23-39-21-9-1-2-10-22-39)32(36)34(42)38-25-11-5-3-6-12-25/h4,7-8,13-20,25,29-32H,1-3,5-6,9-12,21-24H2,(H,37,41)(H,38,42)/t29-,30-,31-,32+,36-/m1/s1.

What are the key properties of (1R,2R,5S,6S,7R)-3-[2-(azepan-1-yl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

(1R,2R,5S,6S,7R)-3-[2-(azepan-1-yl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 612.77 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5S,6S,7R)-3-[2-(azepan-1-yl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 99753222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).